4-(3-carboxypropylamino)butanoic acid;ethane

C12H27NO4 — CID 143528218

IUPAC4-(3-carboxypropylamino)butanoic acid;ethane
SMILESCC.CC.O=C(O)CCCNCCCC(=O)O
InChIInChI=1S/C8H15NO4.2C2H6/c10-7(11)3-1-5-9-6-2-4-8(12)13;2*1-2/h9H,1-6H2,(H,10,11)(H,12,13);2*1-2H3
InChIKeyDTAWKJYKAYVLDJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.36
Rot. Bonds8

About 4-(3-carboxypropylamino)butanoic acid;ethane

4-(3-carboxypropylamino)butanoic acid;ethane (PubChem CID 143528218) has the molecular formula C12H27NO4 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-(3-carboxypropylamino)butanoic acid;ethane.

Molecular Properties

Compound Name4-(3-carboxypropylamino)butanoic acid;ethane
PubChem CID143528218
Molecular FormulaC12H27NO4
Molecular Weight249.35 g/mol
Exact Mass249.19
IUPAC Name4-(3-carboxypropylamino)butanoic acid;ethane
SMILESCC.CC.O=C(O)CCCNCCCC(=O)O
InChIInChI=1S/C8H15NO4.2C2H6/c10-7(11)3-1-5-9-6-2-4-8(12)13;2*1-2/h9H,1-6H2,(H,10,11)(H,12,13);2*1-2H3
InChIKeyDTAWKJYKAYVLDJ-UHFFFAOYSA-N
XLogP2.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-carboxypropylamino)butanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Acetamidobutyric acid
CID 18189
Pivagabine
CID 68888
4-((2-Carboxyethyl)amino)butanoic acid
CID 2572
4-(Methylamino)butyric acid
CID 70703
4-(Methylamino)butyric acid hydrochloride
CID 12626654
Isoputreanine
CID 171763
4-(Ethylamino)butanoic acid hydrochloride
CID 71357190
4-(Isopropylamino)butanoic acid
CID 317001
4-[(Propan-2-yl)amino]butanoic acid hydrochloride
CID 17567359
4,4-Bis(N,N-dibutyric acid)
CID 4072500
Butanoic acid, 4-[(carboxymethyl)amino]-
CID 10631798
4-(Pentylamino)butanoic acid
CID 13292338

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropylamino)butanoic acid;ethane?
The IUPAC name of 4-(3-carboxypropylamino)butanoic acid;ethane (CID 143528218) is 4-(3-carboxypropylamino)butanoic acid;ethane.
What is the SMILES notation for 4-(3-carboxypropylamino)butanoic acid;ethane?
The canonical SMILES for 4-(3-carboxypropylamino)butanoic acid;ethane is CC.CC.O=C(O)CCCNCCCC(=O)O.
What is the InChIKey of 4-(3-carboxypropylamino)butanoic acid;ethane?
The InChIKey is DTAWKJYKAYVLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.2C2H6/c10-7(11)3-1-5-9-6-2-4-8(12)13;2*1-2/h9H,1-6H2,(H,10,11)(H,12,13);2*1-2H3.
What are the key properties of 4-(3-carboxypropylamino)butanoic acid;ethane?
4-(3-carboxypropylamino)butanoic acid;ethane has a molecular weight of 249.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropylamino)butanoic acid;ethane is sourced from PubChem (CID 143528218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).